USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 311 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 85 THR OG1 : rot -167:sc= -6.78! USER MOD Set 1.2: A 88 GLN : amide:sc= -6.38! C(o=-13!,f=-7.3!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot -82:sc= 1.29 USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= -0.305 K(o=-0.31,f=-1.8!) USER MOD Single : A 74 SER OG : rot 180:sc= 0.122! USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= -0.333 X(o=-0.33,f=-0.018) USER MOD Single : A 90 LYS NZ :NH3+ -150:sc= -0.262 (180deg=-1.76) USER MOD Single : A 92 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N VAL A 54 -35.379 2.790 0.065 1.00 0.00 N ATOM 214 CA VAL A 54 -34.421 3.727 -0.511 1.00 0.00 C ATOM 215 C VAL A 54 -33.511 3.042 -1.524 1.00 0.00 C ATOM 216 O VAL A 54 -32.827 2.069 -1.205 1.00 0.00 O ATOM 217 CB VAL A 54 -33.574 4.345 0.602 1.00 0.00 C ATOM 218 CG1 VAL A 54 -32.520 5.268 -0.010 1.00 0.00 C ATOM 219 CG2 VAL A 54 -34.475 5.152 1.539 1.00 0.00 C ATOM 0 HA VAL A 54 -34.980 4.505 -1.030 1.00 0.00 H new ATOM 0 HB VAL A 54 -33.080 3.553 1.164 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -31.917 5.708 0.784 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -31.878 4.694 -0.678 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -33.013 6.061 -0.573 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -33.872 5.593 2.333 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -34.969 5.944 0.976 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -35.226 4.495 1.977 1.00 0.00 H new ATOM 229 N VAL A 55 -33.505 3.566 -2.745 1.00 0.00 N ATOM 230 CA VAL A 55 -32.672 3.020 -3.812 1.00 0.00 C ATOM 231 C VAL A 55 -31.191 3.163 -3.464 1.00 0.00 C ATOM 232 O VAL A 55 -30.391 2.264 -3.722 1.00 0.00 O ATOM 233 CB VAL A 55 -32.959 3.749 -5.125 1.00 0.00 C ATOM 234 CG1 VAL A 55 -31.935 3.327 -6.181 1.00 0.00 C ATOM 235 CG2 VAL A 55 -34.366 3.387 -5.610 1.00 0.00 C ATOM 0 H VAL A 55 -34.069 4.370 -3.021 1.00 0.00 H new ATOM 0 HA VAL A 55 -32.908 1.962 -3.924 1.00 0.00 H new ATOM 0 HB VAL A 55 -32.892 4.825 -4.964 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -32.141 3.848 -7.116 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -30.932 3.581 -5.838 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -32.001 2.251 -6.342 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -34.573 3.906 -6.546 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -34.430 2.311 -5.770 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -35.098 3.687 -4.860 1.00 0.00 H new ATOM 245 N LYS A 56 -30.837 4.307 -2.888 1.00 0.00 N ATOM 246 CA LYS A 56 -29.452 4.580 -2.516 1.00 0.00 C ATOM 247 C LYS A 56 -28.955 3.575 -1.481 1.00 0.00 C ATOM 248 O LYS A 56 -27.751 3.415 -1.292 1.00 0.00 O ATOM 249 CB LYS A 56 -29.329 5.997 -1.952 1.00 0.00 C ATOM 250 CG LYS A 56 -29.571 7.015 -3.069 1.00 0.00 C ATOM 251 CD LYS A 56 -29.446 8.430 -2.503 1.00 0.00 C ATOM 252 CE LYS A 56 -29.680 9.449 -3.620 1.00 0.00 C ATOM 253 NZ LYS A 56 -29.564 10.828 -3.067 1.00 0.00 N ATOM 0 H LYS A 56 -31.489 5.060 -2.668 1.00 0.00 H new ATOM 0 HA LYS A 56 -28.838 4.489 -3.412 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -30.051 6.144 -1.149 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -28.339 6.143 -1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -28.849 6.868 -3.873 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -30.562 6.870 -3.500 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -30.171 8.578 -1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -28.457 8.573 -2.067 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -28.952 9.303 -4.418 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -30.667 9.303 -4.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -29.723 11.521 -3.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -30.275 10.963 -2.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -28.613 10.963 -2.668 1.00 0.00 H new ATOM 267 N VAL A 57 -29.884 2.904 -0.808 1.00 0.00 N ATOM 268 CA VAL A 57 -29.513 1.921 0.205 1.00 0.00 C ATOM 269 C VAL A 57 -28.455 0.967 -0.344 1.00 0.00 C ATOM 270 O VAL A 57 -27.683 0.376 0.412 1.00 0.00 O ATOM 271 CB VAL A 57 -30.745 1.126 0.639 1.00 0.00 C ATOM 272 CG1 VAL A 57 -31.157 0.172 -0.484 1.00 0.00 C ATOM 273 CG2 VAL A 57 -30.417 0.317 1.897 1.00 0.00 C ATOM 0 H VAL A 57 -30.888 3.020 -0.943 1.00 0.00 H new ATOM 0 HA VAL A 57 -29.103 2.448 1.066 1.00 0.00 H new ATOM 0 HB VAL A 57 -31.563 1.814 0.853 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -32.035 -0.395 -0.176 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -31.392 0.745 -1.381 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -30.338 -0.515 -0.697 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -31.296 -0.249 2.205 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -29.599 -0.371 1.684 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -30.122 0.994 2.699 1.00 0.00 H new ATOM 283 N VAL A 58 -28.422 0.824 -1.666 1.00 0.00 N ATOM 284 CA VAL A 58 -27.453 -0.056 -2.310 1.00 0.00 C ATOM 285 C VAL A 58 -26.032 0.337 -1.912 1.00 0.00 C ATOM 286 O VAL A 58 -25.103 -0.465 -2.001 1.00 0.00 O ATOM 287 CB VAL A 58 -27.606 0.028 -3.831 1.00 0.00 C ATOM 288 CG1 VAL A 58 -27.138 1.403 -4.314 1.00 0.00 C ATOM 289 CG2 VAL A 58 -26.757 -1.059 -4.500 1.00 0.00 C ATOM 0 H VAL A 58 -29.052 1.304 -2.309 1.00 0.00 H new ATOM 0 HA VAL A 58 -27.639 -1.079 -1.984 1.00 0.00 H new ATOM 0 HB VAL A 58 -28.653 -0.119 -4.095 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -27.246 1.464 -5.397 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -27.743 2.179 -3.844 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -26.091 1.546 -4.045 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -26.870 -0.994 -5.582 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -25.709 -0.917 -4.235 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -27.087 -2.040 -4.159 1.00 0.00 H new ATOM 299 N GLU A 59 -25.875 1.581 -1.474 1.00 0.00 N ATOM 300 CA GLU A 59 -24.569 2.088 -1.063 1.00 0.00 C ATOM 301 C GLU A 59 -24.017 1.280 0.105 1.00 0.00 C ATOM 302 O GLU A 59 -22.809 1.062 0.204 1.00 0.00 O ATOM 303 CB GLU A 59 -24.683 3.559 -0.660 1.00 0.00 C ATOM 304 CG GLU A 59 -24.938 4.412 -1.902 1.00 0.00 C ATOM 305 CD GLU A 59 -25.231 5.851 -1.494 1.00 0.00 C ATOM 306 OE1 GLU A 59 -25.455 6.079 -0.316 1.00 0.00 O ATOM 307 OE2 GLU A 59 -25.229 6.707 -2.364 1.00 0.00 O ATOM 0 H GLU A 59 -26.634 2.257 -1.394 1.00 0.00 H new ATOM 0 HA GLU A 59 -23.885 1.993 -1.907 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -25.495 3.689 0.056 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -23.767 3.883 -0.165 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -24.069 4.381 -2.559 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -25.778 4.007 -2.466 1.00 0.00 H new ATOM 314 N SER A 60 -24.902 0.841 0.994 1.00 0.00 N ATOM 315 CA SER A 60 -24.478 0.064 2.151 1.00 0.00 C ATOM 316 C SER A 60 -23.762 -1.206 1.699 1.00 0.00 C ATOM 317 O SER A 60 -22.842 -1.681 2.365 1.00 0.00 O ATOM 318 CB SER A 60 -25.688 -0.307 3.008 1.00 0.00 C ATOM 319 OG SER A 60 -26.557 -1.143 2.255 1.00 0.00 O ATOM 0 H SER A 60 -25.907 1.008 0.936 1.00 0.00 H new ATOM 0 HA SER A 60 -23.792 0.669 2.743 1.00 0.00 H new ATOM 0 HB2 SER A 60 -25.364 -0.821 3.913 1.00 0.00 H new ATOM 0 HB3 SER A 60 -26.214 0.594 3.324 1.00 0.00 H new ATOM 0 HG SER A 60 -27.125 -0.590 1.679 1.00 0.00 H new ATOM 325 N GLN A 61 -24.180 -1.744 0.560 1.00 0.00 N ATOM 326 CA GLN A 61 -23.556 -2.949 0.025 1.00 0.00 C ATOM 327 C GLN A 61 -22.090 -2.675 -0.300 1.00 0.00 C ATOM 328 O GLN A 61 -21.218 -3.504 -0.047 1.00 0.00 O ATOM 329 CB GLN A 61 -24.292 -3.401 -1.238 1.00 0.00 C ATOM 330 CG GLN A 61 -23.683 -4.707 -1.748 1.00 0.00 C ATOM 331 CD GLN A 61 -24.480 -5.224 -2.942 1.00 0.00 C ATOM 332 OE1 GLN A 61 -25.060 -4.437 -3.688 1.00 0.00 O ATOM 333 NE2 GLN A 61 -24.545 -6.508 -3.163 1.00 0.00 N ATOM 0 H GLN A 61 -24.941 -1.370 -0.007 1.00 0.00 H new ATOM 0 HA GLN A 61 -23.613 -3.740 0.773 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -25.351 -3.542 -1.023 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -24.222 -2.631 -2.007 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -22.644 -4.545 -2.036 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -23.681 -5.452 -0.952 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -24.062 -7.157 -2.542 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -25.078 -6.862 -3.957 1.00 0.00 H new ATOM 342 N ALA A 62 -21.836 -1.497 -0.862 1.00 0.00 N ATOM 343 CA ALA A 62 -20.482 -1.091 -1.227 1.00 0.00 C ATOM 344 C ALA A 62 -19.582 -1.025 0.004 1.00 0.00 C ATOM 345 O ALA A 62 -18.398 -1.360 -0.060 1.00 0.00 O ATOM 346 CB ALA A 62 -20.514 0.277 -1.910 1.00 0.00 C ATOM 0 H ALA A 62 -22.553 -0.804 -1.075 1.00 0.00 H new ATOM 0 HA ALA A 62 -20.078 -1.834 -1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -19.500 0.573 -2.179 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -21.127 0.220 -2.810 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -20.938 1.014 -1.228 1.00 0.00 H new ATOM 352 N GLU A 63 -20.147 -0.574 1.118 1.00 0.00 N ATOM 353 CA GLU A 63 -19.389 -0.443 2.360 1.00 0.00 C ATOM 354 C GLU A 63 -18.823 -1.791 2.801 1.00 0.00 C ATOM 355 O GLU A 63 -17.721 -1.856 3.344 1.00 0.00 O ATOM 356 CB GLU A 63 -20.284 0.121 3.465 1.00 0.00 C ATOM 357 CG GLU A 63 -20.570 1.599 3.189 1.00 0.00 C ATOM 358 CD GLU A 63 -19.306 2.426 3.400 1.00 0.00 C ATOM 359 OE1 GLU A 63 -18.578 2.615 2.438 1.00 0.00 O ATOM 360 OE2 GLU A 63 -19.085 2.859 4.518 1.00 0.00 O ATOM 0 H GLU A 63 -21.125 -0.293 1.188 1.00 0.00 H new ATOM 0 HA GLU A 63 -18.559 0.240 2.178 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -21.218 -0.438 3.511 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -19.797 0.009 4.434 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -20.929 1.723 2.167 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -21.361 1.954 3.850 1.00 0.00 H new ATOM 367 N LEU A 64 -19.576 -2.861 2.575 1.00 0.00 N ATOM 368 CA LEU A 64 -19.118 -4.188 2.969 1.00 0.00 C ATOM 369 C LEU A 64 -17.810 -4.529 2.257 1.00 0.00 C ATOM 370 O LEU A 64 -16.897 -5.096 2.857 1.00 0.00 O ATOM 371 CB LEU A 64 -20.180 -5.234 2.618 1.00 0.00 C ATOM 372 CG LEU A 64 -21.406 -5.055 3.521 1.00 0.00 C ATOM 373 CD1 LEU A 64 -22.530 -5.968 3.034 1.00 0.00 C ATOM 374 CD2 LEU A 64 -21.058 -5.408 4.974 1.00 0.00 C ATOM 0 H LEU A 64 -20.493 -2.838 2.128 1.00 0.00 H new ATOM 0 HA LEU A 64 -18.949 -4.192 4.046 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -20.470 -5.134 1.572 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -19.770 -6.237 2.741 1.00 0.00 H new ATOM 0 HG LEU A 64 -21.726 -4.014 3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -23.403 -5.843 3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -22.792 -5.708 2.008 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -22.198 -7.006 3.072 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -21.939 -5.276 5.602 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -20.727 -6.445 5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -20.260 -4.754 5.326 1.00 0.00 H new ATOM 386 N TYR A 65 -17.719 -4.164 0.981 1.00 0.00 N ATOM 387 CA TYR A 65 -16.507 -4.424 0.209 1.00 0.00 C ATOM 388 C TYR A 65 -15.353 -3.574 0.732 1.00 0.00 C ATOM 389 O TYR A 65 -14.203 -4.014 0.754 1.00 0.00 O ATOM 390 CB TYR A 65 -16.748 -4.116 -1.270 1.00 0.00 C ATOM 391 CG TYR A 65 -17.608 -5.200 -1.875 1.00 0.00 C ATOM 392 CD1 TYR A 65 -19.000 -5.069 -1.882 1.00 0.00 C ATOM 393 CD2 TYR A 65 -17.007 -6.338 -2.425 1.00 0.00 C ATOM 394 CE1 TYR A 65 -19.795 -6.077 -2.441 1.00 0.00 C ATOM 395 CE2 TYR A 65 -17.802 -7.347 -2.985 1.00 0.00 C ATOM 396 CZ TYR A 65 -19.196 -7.215 -2.992 1.00 0.00 C ATOM 397 OH TYR A 65 -19.979 -8.208 -3.544 1.00 0.00 O ATOM 0 H TYR A 65 -18.461 -3.692 0.464 1.00 0.00 H new ATOM 0 HA TYR A 65 -16.247 -5.477 0.316 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -17.237 -3.147 -1.376 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -15.797 -4.053 -1.799 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -19.462 -4.190 -1.456 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -15.932 -6.438 -2.418 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -20.870 -5.976 -2.447 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -17.340 -8.225 -3.411 1.00 0.00 H new ATOM 0 HH TYR A 65 -19.405 -8.927 -3.883 1.00 0.00 H new ATOM 407 N SER A 66 -15.673 -2.355 1.156 1.00 0.00 N ATOM 408 CA SER A 66 -14.664 -1.442 1.683 1.00 0.00 C ATOM 409 C SER A 66 -14.015 -2.033 2.931 1.00 0.00 C ATOM 410 O SER A 66 -12.816 -1.877 3.153 1.00 0.00 O ATOM 411 CB SER A 66 -15.303 -0.095 2.022 1.00 0.00 C ATOM 412 OG SER A 66 -15.758 0.522 0.824 1.00 0.00 O ATOM 0 H SER A 66 -16.620 -1.977 1.145 1.00 0.00 H new ATOM 0 HA SER A 66 -13.897 -1.294 0.922 1.00 0.00 H new ATOM 0 HB2 SER A 66 -16.136 -0.237 2.711 1.00 0.00 H new ATOM 0 HB3 SER A 66 -14.580 0.548 2.524 1.00 0.00 H new ATOM 0 HG SER A 66 -16.170 1.385 1.037 1.00 0.00 H new ATOM 418 N LEU A 67 -14.824 -2.704 3.743 1.00 0.00 N ATOM 419 CA LEU A 67 -14.339 -3.316 4.976 1.00 0.00 C ATOM 420 C LEU A 67 -13.244 -4.340 4.679 1.00 0.00 C ATOM 421 O LEU A 67 -12.262 -4.443 5.415 1.00 0.00 O ATOM 422 CB LEU A 67 -15.509 -3.994 5.701 1.00 0.00 C ATOM 423 CG LEU A 67 -15.033 -4.635 7.011 1.00 0.00 C ATOM 424 CD1 LEU A 67 -14.463 -3.561 7.940 1.00 0.00 C ATOM 425 CD2 LEU A 67 -16.220 -5.316 7.696 1.00 0.00 C ATOM 0 H LEU A 67 -15.820 -2.839 3.570 1.00 0.00 H new ATOM 0 HA LEU A 67 -13.914 -2.539 5.612 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -16.288 -3.261 5.910 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -15.951 -4.754 5.057 1.00 0.00 H new ATOM 0 HG LEU A 67 -14.257 -5.369 6.793 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -14.127 -4.024 8.868 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -13.620 -3.069 7.454 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -15.235 -2.824 8.161 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -15.889 -5.774 8.628 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -16.991 -4.575 7.909 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -16.627 -6.085 7.039 1.00 0.00 H new ATOM 437 N GLU A 68 -13.424 -5.104 3.605 1.00 0.00 N ATOM 438 CA GLU A 68 -12.448 -6.125 3.230 1.00 0.00 C ATOM 439 C GLU A 68 -11.084 -5.497 2.959 1.00 0.00 C ATOM 440 O GLU A 68 -10.050 -6.063 3.311 1.00 0.00 O ATOM 441 CB GLU A 68 -12.922 -6.865 1.976 1.00 0.00 C ATOM 442 CG GLU A 68 -14.160 -7.701 2.309 1.00 0.00 C ATOM 443 CD GLU A 68 -13.775 -8.866 3.211 1.00 0.00 C ATOM 444 OE1 GLU A 68 -12.597 -9.183 3.264 1.00 0.00 O ATOM 445 OE2 GLU A 68 -14.661 -9.425 3.836 1.00 0.00 O ATOM 0 H GLU A 68 -14.230 -5.037 2.983 1.00 0.00 H new ATOM 0 HA GLU A 68 -12.355 -6.827 4.059 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -13.155 -6.151 1.186 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -12.127 -7.509 1.599 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -14.907 -7.079 2.803 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -14.614 -8.075 1.391 1.00 0.00 H new ATOM 452 N LYS A 69 -11.089 -4.322 2.341 1.00 0.00 N ATOM 453 CA LYS A 69 -9.842 -3.625 2.042 1.00 0.00 C ATOM 454 C LYS A 69 -9.524 -2.632 3.154 1.00 0.00 C ATOM 455 O LYS A 69 -8.380 -2.210 3.320 1.00 0.00 O ATOM 456 CB LYS A 69 -9.970 -2.865 0.716 1.00 0.00 C ATOM 457 CG LYS A 69 -10.373 -3.815 -0.426 1.00 0.00 C ATOM 458 CD LYS A 69 -9.239 -4.800 -0.744 1.00 0.00 C ATOM 459 CE LYS A 69 -9.578 -5.563 -2.027 1.00 0.00 C ATOM 460 NZ LYS A 69 -8.485 -6.530 -2.332 1.00 0.00 N ATOM 0 H LYS A 69 -11.933 -3.835 2.039 1.00 0.00 H new ATOM 0 HA LYS A 69 -9.041 -4.360 1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -10.714 -2.074 0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -9.022 -2.383 0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -11.271 -4.366 -0.147 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -10.618 -3.236 -1.317 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -8.298 -4.263 -0.864 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -9.105 -5.497 0.083 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -10.524 -6.092 -1.910 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -9.703 -4.866 -2.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -8.714 -7.049 -3.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -7.591 -6.014 -2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -8.386 -7.202 -1.545 1.00 0.00 H new ATOM 474 N ASN A 70 -10.552 -2.264 3.906 1.00 0.00 N ATOM 475 CA ASN A 70 -10.388 -1.315 5.001 1.00 0.00 C ATOM 476 C ASN A 70 -9.669 -0.069 4.501 1.00 0.00 C ATOM 477 O ASN A 70 -9.028 0.643 5.275 1.00 0.00 O ATOM 478 CB ASN A 70 -9.585 -1.955 6.133 1.00 0.00 C ATOM 479 CG ASN A 70 -9.836 -1.206 7.436 1.00 0.00 C ATOM 480 OD1 ASN A 70 -10.944 -0.723 7.672 1.00 0.00 O ATOM 481 ND2 ASN A 70 -8.869 -1.078 8.303 1.00 0.00 N ATOM 0 H ASN A 70 -11.505 -2.606 3.780 1.00 0.00 H new ATOM 0 HA ASN A 70 -11.372 -1.035 5.377 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -9.868 -3.002 6.245 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -8.522 -1.937 5.892 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -9.031 -0.578 9.177 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -7.952 -1.478 8.107 1.00 0.00 H new ATOM 488 N GLU A 71 -9.782 0.185 3.201 1.00 0.00 N ATOM 489 CA GLU A 71 -9.139 1.346 2.592 1.00 0.00 C ATOM 490 C GLU A 71 -7.721 1.524 3.124 1.00 0.00 C ATOM 491 O GLU A 71 -7.127 2.595 2.992 1.00 0.00 O ATOM 492 CB GLU A 71 -9.962 2.601 2.876 1.00 0.00 C ATOM 493 CG GLU A 71 -11.284 2.518 2.110 1.00 0.00 C ATOM 494 CD GLU A 71 -12.186 3.684 2.496 1.00 0.00 C ATOM 495 OE1 GLU A 71 -11.853 4.379 3.442 1.00 0.00 O ATOM 496 OE2 GLU A 71 -13.199 3.867 1.840 1.00 0.00 O ATOM 0 H GLU A 71 -10.311 -0.395 2.550 1.00 0.00 H new ATOM 0 HA GLU A 71 -9.083 1.184 1.516 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -10.152 2.692 3.945 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -9.408 3.490 2.574 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -11.093 2.535 1.037 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -11.782 1.574 2.330 1.00 0.00 H new ATOM 503 N ASP A 72 -7.181 0.468 3.724 1.00 0.00 N ATOM 504 CA ASP A 72 -5.831 0.514 4.272 1.00 0.00 C ATOM 505 C ASP A 72 -5.288 -0.896 4.474 1.00 0.00 C ATOM 506 O ASP A 72 -6.050 -1.863 4.523 1.00 0.00 O ATOM 507 CB ASP A 72 -5.835 1.259 5.611 1.00 0.00 C ATOM 508 CG ASP A 72 -4.430 1.751 5.947 1.00 0.00 C ATOM 509 OD1 ASP A 72 -3.531 1.507 5.159 1.00 0.00 O ATOM 510 OD2 ASP A 72 -4.273 2.365 6.988 1.00 0.00 O ATOM 0 H ASP A 72 -7.656 -0.427 3.843 1.00 0.00 H new ATOM 0 HA ASP A 72 -5.190 1.041 3.566 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -6.522 2.104 5.563 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -6.196 0.600 6.401 1.00 0.00 H new ATOM 515 N ALA A 73 -3.970 -1.009 4.597 1.00 0.00 N ATOM 516 CA ALA A 73 -3.341 -2.308 4.800 1.00 0.00 C ATOM 517 C ALA A 73 -2.145 -2.176 5.739 1.00 0.00 C ATOM 518 O ALA A 73 -1.457 -1.155 5.740 1.00 0.00 O ATOM 519 CB ALA A 73 -2.884 -2.884 3.460 1.00 0.00 C ATOM 0 H ALA A 73 -3.321 -0.223 4.560 1.00 0.00 H new ATOM 0 HA ALA A 73 -4.071 -2.982 5.249 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -2.415 -3.855 3.622 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -3.745 -3.002 2.802 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -2.165 -2.207 2.999 1.00 0.00 H new ATOM 525 N SER A 74 -1.914 -3.205 6.545 1.00 0.00 N ATOM 526 CA SER A 74 -0.811 -3.186 7.497 1.00 0.00 C ATOM 527 C SER A 74 0.536 -3.120 6.781 1.00 0.00 C ATOM 528 O SER A 74 0.604 -2.932 5.569 1.00 0.00 O ATOM 529 CB SER A 74 -0.860 -4.438 8.373 1.00 0.00 C ATOM 530 OG SER A 74 0.205 -4.392 9.315 1.00 0.00 O ATOM 0 H SER A 74 -2.472 -4.059 6.559 1.00 0.00 H new ATOM 0 HA SER A 74 -0.916 -2.296 8.117 1.00 0.00 H new ATOM 0 HB2 SER A 74 -1.817 -4.497 8.891 1.00 0.00 H new ATOM 0 HB3 SER A 74 -0.777 -5.332 7.755 1.00 0.00 H new ATOM 0 HG SER A 74 0.177 -5.192 9.880 1.00 0.00 H new ATOM 536 N LEU A 75 1.602 -3.294 7.553 1.00 0.00 N ATOM 537 CA LEU A 75 2.951 -3.277 6.999 1.00 0.00 C ATOM 538 C LEU A 75 3.360 -4.687 6.595 1.00 0.00 C ATOM 539 O LEU A 75 3.975 -4.892 5.548 1.00 0.00 O ATOM 540 CB LEU A 75 3.940 -2.734 8.036 1.00 0.00 C ATOM 541 CG LEU A 75 4.163 -1.239 7.800 1.00 0.00 C ATOM 542 CD1 LEU A 75 2.828 -0.500 7.912 1.00 0.00 C ATOM 543 CD2 LEU A 75 5.134 -0.696 8.851 1.00 0.00 C ATOM 0 H LEU A 75 1.559 -3.448 8.560 1.00 0.00 H new ATOM 0 HA LEU A 75 2.963 -2.630 6.122 1.00 0.00 H new ATOM 0 HB2 LEU A 75 3.555 -2.900 9.042 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.887 -3.269 7.965 1.00 0.00 H new ATOM 0 HG LEU A 75 4.581 -1.087 6.805 1.00 0.00 H new ATOM 0 HD11 LEU A 75 2.987 0.565 7.744 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.135 -0.886 7.165 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.410 -0.652 8.907 1.00 0.00 H new ATOM 0 HD21 LEU A 75 5.293 0.369 8.683 1.00 0.00 H new ATOM 0 HD22 LEU A 75 4.716 -0.848 9.846 1.00 0.00 H new ATOM 0 HD23 LEU A 75 6.086 -1.222 8.773 1.00 0.00 H new ATOM 555 N ARG A 76 3.029 -5.653 7.446 1.00 0.00 N ATOM 556 CA ARG A 76 3.388 -7.041 7.180 1.00 0.00 C ATOM 557 C ARG A 76 2.753 -7.529 5.883 1.00 0.00 C ATOM 558 O ARG A 76 3.416 -8.177 5.075 1.00 0.00 O ATOM 559 CB ARG A 76 2.923 -7.927 8.340 1.00 0.00 C ATOM 560 CG ARG A 76 3.791 -7.677 9.579 1.00 0.00 C ATOM 561 CD ARG A 76 5.046 -8.558 9.532 1.00 0.00 C ATOM 562 NE ARG A 76 4.679 -9.964 9.650 1.00 0.00 N ATOM 563 CZ ARG A 76 5.586 -10.924 9.514 1.00 0.00 C ATOM 564 NH1 ARG A 76 5.234 -12.176 9.628 1.00 0.00 N ATOM 565 NH2 ARG A 76 6.830 -10.617 9.263 1.00 0.00 N ATOM 0 H ARG A 76 2.518 -5.503 8.316 1.00 0.00 H new ATOM 0 HA ARG A 76 4.472 -7.101 7.080 1.00 0.00 H new ATOM 0 HB2 ARG A 76 1.878 -7.718 8.571 1.00 0.00 H new ATOM 0 HB3 ARG A 76 2.982 -8.977 8.052 1.00 0.00 H new ATOM 0 HG2 ARG A 76 4.077 -6.626 9.626 1.00 0.00 H new ATOM 0 HG3 ARG A 76 3.220 -7.893 10.482 1.00 0.00 H new ATOM 0 HD2 ARG A 76 5.581 -8.392 8.597 1.00 0.00 H new ATOM 0 HD3 ARG A 76 5.723 -8.282 10.340 1.00 0.00 H new ATOM 0 HE ARG A 76 3.709 -10.214 9.840 1.00 0.00 H new ATOM 0 HH11 ARG A 76 4.262 -12.417 9.822 1.00 0.00 H new ATOM 0 HH12 ARG A 76 5.931 -12.913 9.523 1.00 0.00 H new ATOM 0 HH21 ARG A 76 7.105 -9.639 9.171 1.00 0.00 H new ATOM 0 HH22 ARG A 76 7.526 -11.355 9.159 1.00 0.00 H new ATOM 579 N LYS A 77 1.479 -7.209 5.668 1.00 0.00 N ATOM 580 CA LYS A 77 0.827 -7.633 4.436 1.00 0.00 C ATOM 581 C LYS A 77 1.504 -6.948 3.259 1.00 0.00 C ATOM 582 O LYS A 77 1.913 -7.593 2.295 1.00 0.00 O ATOM 583 CB LYS A 77 -0.652 -7.245 4.472 1.00 0.00 C ATOM 584 CG LYS A 77 -1.371 -8.078 5.537 1.00 0.00 C ATOM 585 CD LYS A 77 -2.885 -7.827 5.481 1.00 0.00 C ATOM 586 CE LYS A 77 -3.220 -6.440 6.040 1.00 0.00 C ATOM 587 NZ LYS A 77 -4.700 -6.301 6.157 1.00 0.00 N ATOM 0 H LYS A 77 0.894 -6.674 6.310 1.00 0.00 H new ATOM 0 HA LYS A 77 0.908 -8.715 4.332 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.755 -6.183 4.694 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -1.107 -7.412 3.496 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -1.165 -9.137 5.380 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -0.990 -7.823 6.526 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -3.235 -7.905 4.452 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -3.408 -8.593 6.054 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -2.752 -6.305 7.015 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -2.821 -5.665 5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -4.931 -5.361 6.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -5.134 -6.413 5.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -5.068 -7.033 6.798 1.00 0.00 H new ATOM 601 N LEU A 78 1.598 -5.628 3.352 1.00 0.00 N ATOM 602 CA LEU A 78 2.206 -4.825 2.298 1.00 0.00 C ATOM 603 C LEU A 78 3.441 -5.519 1.730 1.00 0.00 C ATOM 604 O LEU A 78 3.501 -5.814 0.535 1.00 0.00 O ATOM 605 CB LEU A 78 2.597 -3.456 2.863 1.00 0.00 C ATOM 606 CG LEU A 78 1.619 -2.383 2.365 1.00 0.00 C ATOM 607 CD1 LEU A 78 0.193 -2.718 2.812 1.00 0.00 C ATOM 608 CD2 LEU A 78 2.024 -1.024 2.940 1.00 0.00 C ATOM 0 H LEU A 78 1.260 -5.089 4.149 1.00 0.00 H new ATOM 0 HA LEU A 78 1.482 -4.700 1.493 1.00 0.00 H new ATOM 0 HB2 LEU A 78 2.591 -3.488 3.953 1.00 0.00 H new ATOM 0 HB3 LEU A 78 3.612 -3.204 2.557 1.00 0.00 H new ATOM 0 HG LEU A 78 1.651 -2.350 1.276 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.491 -1.949 2.452 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -0.099 -3.685 2.402 1.00 0.00 H new ATOM 0 HD13 LEU A 78 0.153 -2.759 3.901 1.00 0.00 H new ATOM 0 HD21 LEU A 78 1.332 -0.259 2.588 1.00 0.00 H new ATOM 0 HD22 LEU A 78 1.995 -1.066 4.029 1.00 0.00 H new ATOM 0 HD23 LEU A 78 3.034 -0.777 2.613 1.00 0.00 H new ATOM 620 N GLN A 79 4.429 -5.773 2.580 1.00 0.00 N ATOM 621 CA GLN A 79 5.654 -6.419 2.126 1.00 0.00 C ATOM 622 C GLN A 79 5.353 -7.804 1.560 1.00 0.00 C ATOM 623 O GLN A 79 5.902 -8.196 0.530 1.00 0.00 O ATOM 624 CB GLN A 79 6.638 -6.535 3.294 1.00 0.00 C ATOM 625 CG GLN A 79 7.990 -7.048 2.792 1.00 0.00 C ATOM 626 CD GLN A 79 8.939 -7.243 3.970 1.00 0.00 C ATOM 627 OE1 GLN A 79 8.640 -8.004 4.890 1.00 0.00 O ATOM 628 NE2 GLN A 79 10.072 -6.595 3.996 1.00 0.00 N ATOM 0 H GLN A 79 4.407 -5.545 3.574 1.00 0.00 H new ATOM 0 HA GLN A 79 6.098 -5.813 1.336 1.00 0.00 H new ATOM 0 HB2 GLN A 79 6.763 -5.564 3.772 1.00 0.00 H new ATOM 0 HB3 GLN A 79 6.240 -7.213 4.049 1.00 0.00 H new ATOM 0 HG2 GLN A 79 7.857 -7.990 2.261 1.00 0.00 H new ATOM 0 HG3 GLN A 79 8.417 -6.339 2.082 1.00 0.00 H new ATOM 0 HE21 GLN A 79 10.317 -5.965 3.232 1.00 0.00 H new ATOM 0 HE22 GLN A 79 10.712 -6.719 4.780 1.00 0.00 H new ATOM 637 N ALA A 80 4.474 -8.536 2.232 1.00 0.00 N ATOM 638 CA ALA A 80 4.102 -9.874 1.781 1.00 0.00 C ATOM 639 C ALA A 80 3.272 -9.798 0.500 1.00 0.00 C ATOM 640 O ALA A 80 3.173 -10.772 -0.246 1.00 0.00 O ATOM 641 CB ALA A 80 3.298 -10.588 2.869 1.00 0.00 C ATOM 0 H ALA A 80 4.007 -8.230 3.086 1.00 0.00 H new ATOM 0 HA ALA A 80 5.015 -10.434 1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 80 3.025 -11.585 2.524 1.00 0.00 H new ATOM 0 HB2 ALA A 80 3.901 -10.669 3.773 1.00 0.00 H new ATOM 0 HB3 ALA A 80 2.394 -10.019 3.086 1.00 0.00 H new ATOM 647 N ASP A 81 2.666 -8.638 0.262 1.00 0.00 N ATOM 648 CA ASP A 81 1.829 -8.442 -0.918 1.00 0.00 C ATOM 649 C ASP A 81 2.627 -7.837 -2.070 1.00 0.00 C ATOM 650 O ASP A 81 2.066 -7.516 -3.117 1.00 0.00 O ATOM 651 CB ASP A 81 0.657 -7.520 -0.574 1.00 0.00 C ATOM 652 CG ASP A 81 -0.318 -8.235 0.355 1.00 0.00 C ATOM 653 OD1 ASP A 81 -0.210 -9.444 0.479 1.00 0.00 O ATOM 654 OD2 ASP A 81 -1.157 -7.562 0.931 1.00 0.00 O ATOM 0 H ASP A 81 2.739 -7.821 0.869 1.00 0.00 H new ATOM 0 HA ASP A 81 1.457 -9.417 -1.232 1.00 0.00 H new ATOM 0 HB2 ASP A 81 1.026 -6.612 -0.097 1.00 0.00 H new ATOM 0 HB3 ASP A 81 0.145 -7.215 -1.486 1.00 0.00 H new ATOM 659 N GLY A 82 3.933 -7.697 -1.882 1.00 0.00 N ATOM 660 CA GLY A 82 4.786 -7.149 -2.931 1.00 0.00 C ATOM 661 C GLY A 82 4.711 -5.626 -2.980 1.00 0.00 C ATOM 662 O GLY A 82 5.339 -4.997 -3.833 1.00 0.00 O ATOM 0 H GLY A 82 4.421 -7.952 -1.024 1.00 0.00 H new ATOM 0 HA2 GLY A 82 5.817 -7.457 -2.760 1.00 0.00 H new ATOM 0 HA3 GLY A 82 4.486 -7.559 -3.895 1.00 0.00 H new ATOM 666 N ARG A 83 3.944 -5.032 -2.072 1.00 0.00 N ATOM 667 CA ARG A 83 3.810 -3.579 -2.047 1.00 0.00 C ATOM 668 C ARG A 83 5.162 -2.937 -1.756 1.00 0.00 C ATOM 669 O ARG A 83 5.520 -1.926 -2.361 1.00 0.00 O ATOM 670 CB ARG A 83 2.791 -3.160 -0.981 1.00 0.00 C ATOM 671 CG ARG A 83 1.372 -3.649 -1.340 1.00 0.00 C ATOM 672 CD ARG A 83 0.776 -2.838 -2.503 1.00 0.00 C ATOM 673 NE ARG A 83 -0.620 -3.214 -2.711 1.00 0.00 N ATOM 674 CZ ARG A 83 -0.952 -4.239 -3.493 1.00 0.00 C ATOM 675 NH1 ARG A 83 -2.210 -4.551 -3.658 1.00 0.00 N ATOM 676 NH2 ARG A 83 -0.024 -4.933 -4.096 1.00 0.00 N ATOM 0 H ARG A 83 3.413 -5.524 -1.354 1.00 0.00 H new ATOM 0 HA ARG A 83 3.458 -3.241 -3.022 1.00 0.00 H new ATOM 0 HB2 ARG A 83 3.085 -3.568 -0.014 1.00 0.00 H new ATOM 0 HB3 ARG A 83 2.790 -2.074 -0.882 1.00 0.00 H new ATOM 0 HG2 ARG A 83 1.407 -4.704 -1.611 1.00 0.00 H new ATOM 0 HG3 ARG A 83 0.725 -3.565 -0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 83 0.846 -1.772 -2.287 1.00 0.00 H new ATOM 0 HD3 ARG A 83 1.349 -3.017 -3.413 1.00 0.00 H new ATOM 0 HE ARG A 83 -1.355 -2.680 -2.248 1.00 0.00 H new ATOM 0 HH11 ARG A 83 -2.936 -4.010 -3.188 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -2.466 -5.336 -4.257 1.00 0.00 H new ATOM 0 HH21 ARG A 83 0.958 -4.690 -3.968 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -0.282 -5.718 -4.694 1.00 0.00 H new ATOM 690 N ILE A 84 5.922 -3.543 -0.846 1.00 0.00 N ATOM 691 CA ILE A 84 7.246 -3.032 -0.510 1.00 0.00 C ATOM 692 C ILE A 84 8.247 -4.181 -0.436 1.00 0.00 C ATOM 693 O ILE A 84 7.930 -5.251 0.075 1.00 0.00 O ATOM 694 CB ILE A 84 7.217 -2.278 0.832 1.00 0.00 C ATOM 695 CG1 ILE A 84 6.815 -3.218 1.976 1.00 0.00 C ATOM 696 CG2 ILE A 84 6.204 -1.135 0.765 1.00 0.00 C ATOM 697 CD1 ILE A 84 6.907 -2.468 3.306 1.00 0.00 C ATOM 0 H ILE A 84 5.646 -4.380 -0.333 1.00 0.00 H new ATOM 0 HA ILE A 84 7.553 -2.337 -1.291 1.00 0.00 H new ATOM 0 HB ILE A 84 8.217 -1.886 1.019 1.00 0.00 H new ATOM 0 HG12 ILE A 84 5.800 -3.583 1.821 1.00 0.00 H new ATOM 0 HG13 ILE A 84 7.469 -4.090 1.992 1.00 0.00 H new ATOM 0 HG21 ILE A 84 6.189 -0.606 1.718 1.00 0.00 H new ATOM 0 HG22 ILE A 84 6.487 -0.444 -0.029 1.00 0.00 H new ATOM 0 HG23 ILE A 84 5.213 -1.539 0.558 1.00 0.00 H new ATOM 0 HD11 ILE A 84 6.622 -3.134 4.120 1.00 0.00 H new ATOM 0 HD12 ILE A 84 7.930 -2.124 3.460 1.00 0.00 H new ATOM 0 HD13 ILE A 84 6.235 -1.610 3.287 1.00 0.00 H new ATOM 709 N THR A 85 9.455 -3.955 -0.938 1.00 0.00 N ATOM 710 CA THR A 85 10.489 -4.987 -0.892 1.00 0.00 C ATOM 711 C THR A 85 11.647 -4.547 -0.008 1.00 0.00 C ATOM 712 O THR A 85 12.154 -3.433 -0.145 1.00 0.00 O ATOM 713 CB THR A 85 11.005 -5.305 -2.298 1.00 0.00 C ATOM 714 OG1 THR A 85 11.536 -4.132 -2.884 1.00 0.00 O ATOM 715 CG2 THR A 85 9.861 -5.832 -3.161 1.00 0.00 C ATOM 0 H THR A 85 9.742 -3.080 -1.376 1.00 0.00 H new ATOM 0 HA THR A 85 10.042 -5.887 -0.470 1.00 0.00 H new ATOM 0 HB THR A 85 11.785 -6.064 -2.231 1.00 0.00 H new ATOM 0 HG1 THR A 85 11.675 -4.279 -3.843 1.00 0.00 H new ATOM 0 HG21 THR A 85 10.233 -6.057 -4.161 1.00 0.00 H new ATOM 0 HG22 THR A 85 9.455 -6.739 -2.713 1.00 0.00 H new ATOM 0 HG23 THR A 85 9.077 -5.077 -3.227 1.00 0.00 H new ATOM 723 N GLU A 86 12.069 -5.424 0.893 1.00 0.00 N ATOM 724 CA GLU A 86 13.178 -5.111 1.784 1.00 0.00 C ATOM 725 C GLU A 86 14.438 -4.847 0.969 1.00 0.00 C ATOM 726 O GLU A 86 15.237 -3.970 1.299 1.00 0.00 O ATOM 727 CB GLU A 86 13.418 -6.277 2.747 1.00 0.00 C ATOM 728 CG GLU A 86 14.535 -5.915 3.729 1.00 0.00 C ATOM 729 CD GLU A 86 14.738 -7.048 4.729 1.00 0.00 C ATOM 730 OE1 GLU A 86 14.029 -8.036 4.627 1.00 0.00 O ATOM 731 OE2 GLU A 86 15.600 -6.912 5.583 1.00 0.00 O ATOM 0 H GLU A 86 11.664 -6.351 1.026 1.00 0.00 H new ATOM 0 HA GLU A 86 12.931 -4.219 2.359 1.00 0.00 H new ATOM 0 HB2 GLU A 86 12.502 -6.506 3.292 1.00 0.00 H new ATOM 0 HB3 GLU A 86 13.688 -7.173 2.188 1.00 0.00 H new ATOM 0 HG2 GLU A 86 15.461 -5.728 3.186 1.00 0.00 H new ATOM 0 HG3 GLU A 86 14.283 -4.995 4.256 1.00 0.00 H new ATOM 738 N GLU A 87 14.609 -5.625 -0.091 1.00 0.00 N ATOM 739 CA GLU A 87 15.778 -5.487 -0.951 1.00 0.00 C ATOM 740 C GLU A 87 15.840 -4.099 -1.589 1.00 0.00 C ATOM 741 O GLU A 87 16.914 -3.506 -1.684 1.00 0.00 O ATOM 742 CB GLU A 87 15.741 -6.553 -2.050 1.00 0.00 C ATOM 743 CG GLU A 87 15.998 -7.931 -1.436 1.00 0.00 C ATOM 744 CD GLU A 87 15.795 -9.017 -2.487 1.00 0.00 C ATOM 745 OE1 GLU A 87 15.257 -8.704 -3.537 1.00 0.00 O ATOM 746 OE2 GLU A 87 16.182 -10.144 -2.230 1.00 0.00 O ATOM 0 H GLU A 87 13.957 -6.356 -0.376 1.00 0.00 H new ATOM 0 HA GLU A 87 16.667 -5.620 -0.334 1.00 0.00 H new ATOM 0 HB2 GLU A 87 14.772 -6.541 -2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 87 16.494 -6.335 -2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 87 17.013 -7.979 -1.043 1.00 0.00 H new ATOM 0 HG3 GLU A 87 15.323 -8.096 -0.596 1.00 0.00 H new ATOM 753 N GLN A 88 14.694 -3.581 -2.032 1.00 0.00 N ATOM 754 CA GLN A 88 14.668 -2.264 -2.660 1.00 0.00 C ATOM 755 C GLN A 88 14.452 -1.169 -1.623 1.00 0.00 C ATOM 756 O GLN A 88 14.730 0.003 -1.875 1.00 0.00 O ATOM 757 CB GLN A 88 13.557 -2.207 -3.712 1.00 0.00 C ATOM 758 CG GLN A 88 12.281 -1.579 -3.129 1.00 0.00 C ATOM 759 CD GLN A 88 11.103 -1.843 -4.060 1.00 0.00 C ATOM 760 OE1 GLN A 88 11.174 -1.548 -5.253 1.00 0.00 O ATOM 761 NE2 GLN A 88 10.015 -2.386 -3.584 1.00 0.00 N ATOM 0 H GLN A 88 13.788 -4.045 -1.969 1.00 0.00 H new ATOM 0 HA GLN A 88 15.632 -2.098 -3.141 1.00 0.00 H new ATOM 0 HB2 GLN A 88 13.893 -1.626 -4.571 1.00 0.00 H new ATOM 0 HB3 GLN A 88 13.340 -3.213 -4.073 1.00 0.00 H new ATOM 0 HG2 GLN A 88 12.077 -1.996 -2.143 1.00 0.00 H new ATOM 0 HG3 GLN A 88 12.420 -0.506 -2.999 1.00 0.00 H new ATOM 0 HE21 GLN A 88 9.957 -2.630 -2.595 1.00 0.00 H new ATOM 0 HE22 GLN A 88 9.223 -2.566 -4.201 1.00 0.00 H new ATOM 770 N ALA A 89 13.928 -1.553 -0.466 1.00 0.00 N ATOM 771 CA ALA A 89 13.653 -0.578 0.583 1.00 0.00 C ATOM 772 C ALA A 89 14.934 0.139 1.004 1.00 0.00 C ATOM 773 O ALA A 89 14.951 1.364 1.124 1.00 0.00 O ATOM 774 CB ALA A 89 13.034 -1.279 1.797 1.00 0.00 C ATOM 0 H ALA A 89 13.688 -2.516 -0.232 1.00 0.00 H new ATOM 0 HA ALA A 89 12.953 0.160 0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 89 12.831 -0.545 2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 89 12.102 -1.762 1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 89 13.728 -2.029 2.177 1.00 0.00 H new ATOM 780 N LYS A 90 16.003 -0.620 1.220 1.00 0.00 N ATOM 781 CA LYS A 90 17.278 -0.031 1.618 1.00 0.00 C ATOM 782 C LYS A 90 17.952 0.651 0.432 1.00 0.00 C ATOM 783 O LYS A 90 18.809 1.518 0.605 1.00 0.00 O ATOM 784 CB LYS A 90 18.205 -1.115 2.174 1.00 0.00 C ATOM 785 CG LYS A 90 17.800 -1.465 3.610 1.00 0.00 C ATOM 786 CD LYS A 90 16.290 -1.708 3.688 1.00 0.00 C ATOM 787 CE LYS A 90 15.951 -2.373 5.024 1.00 0.00 C ATOM 788 NZ LYS A 90 16.632 -3.697 5.104 1.00 0.00 N ATOM 0 H LYS A 90 16.014 -1.636 1.127 1.00 0.00 H new ATOM 0 HA LYS A 90 17.083 0.714 2.389 1.00 0.00 H new ATOM 0 HB2 LYS A 90 18.155 -2.005 1.546 1.00 0.00 H new ATOM 0 HB3 LYS A 90 19.238 -0.768 2.153 1.00 0.00 H new ATOM 0 HG2 LYS A 90 18.337 -2.354 3.941 1.00 0.00 H new ATOM 0 HG3 LYS A 90 18.081 -0.655 4.283 1.00 0.00 H new ATOM 0 HD2 LYS A 90 15.753 -0.764 3.592 1.00 0.00 H new ATOM 0 HD3 LYS A 90 15.969 -2.342 2.862 1.00 0.00 H new ATOM 0 HE2 LYS A 90 16.269 -1.737 5.850 1.00 0.00 H new ATOM 0 HE3 LYS A 90 14.872 -2.500 5.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 16.064 -4.345 5.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 16.736 -4.092 4.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 17.572 -3.579 5.533 1.00 0.00 H new ATOM 802 N ALA A 91 17.558 0.254 -0.773 1.00 0.00 N ATOM 803 CA ALA A 91 18.132 0.834 -1.983 1.00 0.00 C ATOM 804 C ALA A 91 17.837 2.328 -2.052 1.00 0.00 C ATOM 805 O ALA A 91 18.694 3.124 -2.433 1.00 0.00 O ATOM 806 CB ALA A 91 17.563 0.138 -3.220 1.00 0.00 C ATOM 0 H ALA A 91 16.850 -0.461 -0.938 1.00 0.00 H new ATOM 0 HA ALA A 91 19.212 0.690 -1.955 1.00 0.00 H new ATOM 0 HB1 ALA A 91 17.998 0.578 -4.117 1.00 0.00 H new ATOM 0 HB2 ALA A 91 17.805 -0.924 -3.183 1.00 0.00 H new ATOM 0 HB3 ALA A 91 16.480 0.263 -3.242 1.00 0.00 H new ATOM 812 N TYR A 92 16.617 2.702 -1.681 1.00 0.00 N ATOM 813 CA TYR A 92 16.217 4.103 -1.704 1.00 0.00 C ATOM 814 C TYR A 92 17.113 4.928 -0.784 1.00 0.00 C ATOM 815 O TYR A 92 17.611 5.985 -1.168 1.00 0.00 O ATOM 816 CB TYR A 92 14.761 4.239 -1.256 1.00 0.00 C ATOM 817 CG TYR A 92 14.377 5.700 -1.223 1.00 0.00 C ATOM 818 CD1 TYR A 92 14.074 6.370 -2.413 1.00 0.00 C ATOM 819 CD2 TYR A 92 14.328 6.383 -0.002 1.00 0.00 C ATOM 820 CE1 TYR A 92 13.719 7.724 -2.383 1.00 0.00 C ATOM 821 CE2 TYR A 92 13.972 7.737 0.028 1.00 0.00 C ATOM 822 CZ TYR A 92 13.669 8.407 -1.163 1.00 0.00 C ATOM 823 OH TYR A 92 13.317 9.742 -1.133 1.00 0.00 O ATOM 0 H TYR A 92 15.892 2.058 -1.363 1.00 0.00 H new ATOM 0 HA TYR A 92 16.318 4.474 -2.724 1.00 0.00 H new ATOM 0 HB2 TYR A 92 14.107 3.696 -1.939 1.00 0.00 H new ATOM 0 HB3 TYR A 92 14.630 3.796 -0.269 1.00 0.00 H new ATOM 0 HD1 TYR A 92 14.114 5.843 -3.355 1.00 0.00 H new ATOM 0 HD2 TYR A 92 14.565 5.866 0.916 1.00 0.00 H new ATOM 0 HE1 TYR A 92 13.484 8.241 -3.301 1.00 0.00 H new ATOM 0 HE2 TYR A 92 13.931 8.264 0.970 1.00 0.00 H new ATOM 0 HH TYR A 92 13.330 10.063 -0.207 1.00 0.00 H new